[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride

C26H27ClF3N3O5 — CID 68683788

About [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride

[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride (PubChem CID 68683788) has the molecular formula C26H27ClF3N3O5 and a molecular weight of 553.97 g/mol. Its IUPAC name is [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride.

Molecular Properties

• Compound Name: [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
• PubChem CID: 68683788
• Molecular Formula: C26H27ClF3N3O5
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.16
• IUPAC Name: [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
• SMILES: CC(C)C[C@H](N)C(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl
• InChI: InChI=1S/C26H26F3N3O5.ClH/c1-14(2)9-21(30)24(34)36-13-17-12-32(25(35)37-17)16-8-7-15-10-22(31-23(33)19(15)11-16)18-5-3-4-6-20(18)26(27,28)29;/h3-8,10-11,14,17,21H,9,12-13,30H2,1-2H3,(H,31,33);1H/t17-,21+;/m1./s1
• InChIKey: NQCVRKXAMLBWGQ-JKSHRDEXSA-N
• XLogP: 4.88
• TPSA: 114.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?

The IUPAC name of [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride (CID 68683788) is [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride.

What is the SMILES notation for [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?

The canonical SMILES for [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride is CC(C)C[C@H](N)C(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl.

What is the InChIKey of [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?

The InChIKey is NQCVRKXAMLBWGQ-JKSHRDEXSA-N. The full InChI is InChI=1S/C26H26F3N3O5.ClH/c1-14(2)9-21(30)24(34)36-13-17-12-32(25(35)37-17)16-8-7-15-10-22(31-23(33)19(15)11-16)18-5-3-4-6-20(18)26(27,28)29;/h3-8,10-11,14,17,21H,9,12-13,30H2,1-2H3,(H,31,33);1H/t17-,21+;/m1./s1.

What are the key properties of [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?

[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride has a molecular weight of 553.97 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 68683788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).